Mrv0541 08221314532D
11 10 0 0 0 0 999 V2000
0.5716 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5716 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8574 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 0.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5716 0.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 -0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 2 0 0 0 0
5 3 2 0 0 0 0
7 4 1 0 0 0 0
7 6 2 0 0 0 0
6 8 1 4 0 0 0
9 1 1 0 0 0 0
9 5 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
M END
> <DATABASE_ID>
CHEM016842
> <DATABASE_NAME>
chemdb
> <SMILES>
Cl.CN1C=CC=CC1=CN=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H
> <INCHI_KEY>
HIGSLXSBYYMVKI-UHFFFAOYSA-N
> <FORMULA>
C7H9ClN2O
> <MOLECULAR_WEIGHT>
172.612
> <EXACT_MASS>
172.040340627
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
13.775558796195426
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-methyl-2-(nitrosomethylidene)-1,2-dihydropyridine hydrochloride
> <ALOGPS_LOGP>
1.47
> <JCHEM_LOGP>
0.4236775999999997
> <ALOGPS_LOGS>
-0.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
4.397683331771358
> <JCHEM_POLAR_SURFACE_AREA>
32.67
> <JCHEM_REFRACTIVITY>
41.50450000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.54e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2-(nitrosomethylidene)pyridine hydrochloride
> <JCHEM_VEBER_RULE>
1
> <NAME>
Pralidoxime chloride
> <CAS>
51-15-0
$$$$